Sept. 20-25, 2015
OpenEye will be presenting at the Vienna Summer School. Please join us as Paul C. D. Hawkins, Applications Science Group Leader and Gunther Stahl, Applications Scientist from OpenEye present:
Sampling molecular alignment space: how much is enough?
There are many existing methods for molecular alignment, taking a variety of different approaches to the problem of aligning molecules to assess similarity and differences in their shared shapes and chemical features. Here we present a fully systematic and exhaustive molecular alignment method we term subROCS and compare it to other, less exhaustive approaches to molecular alignment. Fully systematic alignments are expected to provide better performance in lead discovery, so we will explore the impact of different alignment methods on ligand-based virtual screening performance to optimise the balance between performance and computation time.